Ethyl 4-benzylbenzoate

Base Information

• Chemical Name: Ethyl 4-benzylbenzoate
• CAS No.: 18908-74-2
• Molecular Formula: C16H16O2
• Molecular Weight: 240.302
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID20463052
• Nikkaji Number: J1.210.675K
• Wikidata: Q82287780
• Mol file: 18908-74-2.mol

Synonyms:Ethyl 4-benzylbenzoate;18908-74-2;Benzoic acid, 4-(phenylmethyl)-, ethyl ester;4-benzyl-benzoic acid ethyl ester;ethyl-4-benzylbenzoate;SCHEMBL4325829;DTXSID20463052;JCIYPRZUNRMPSX-UHFFFAOYSA-N;MFCD08166526;AKOS015910955;Benzoic acid,4-(phenylmethyl)-,ethyl ester

Chemical Property of Ethyl 4-benzylbenzoate

Chemical Property:

• Boiling Point: 356.8 °C at 760 mmHg
• Flash Point: 155.7 °C
• PSA: 26.30000
• Density: 1.076 g/cm³
• LogP: 3.45410
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 240.115029749
• Heavy Atom Count: 18
• Complexity: 248

Purity/Quality:

99% ^*data from raw suppliers

4-Benzyl-benzoicacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)CC2=CC=CC=C2

Technology Process of Ethyl 4-benzylbenzoate

There total 45 articles about Ethyl 4-benzylbenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

ethanol (64-17-5) → ethyl 4-benzylbenzoate (18908-74-2)

Guidance literature:

4-Benzylbenzoic acid; With oxalyl dichloride; In dichloromethane; at 20 ℃; for 3h;

ethanol; With triethylamine; at 20 ℃; for 16h;

Reference yield: 98.0%

phenylboronic acid (98-80-6) → ethyl 4-benzylbenzoate (18908-74-2)

Guidance literature:

Merrifield resin-CH₂O(CH₂)4S-CH₂C₆H₄-C(O)OEt-4; With triethyloxonium fluoroborate; In dichloromethane; at 20 ℃; for 8h;

phenylboronic acid; With potassium carbonate; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); In tetrahydrofuran; at 60 ℃; for 14h;

DOI:10.1002/(SICI)1521-3773(20000502)39:9<1679::AID-ANIE1679>3.0.CO;2-4

Reference yield: 96.0%

4-iodobenzoic acid ethyl ester (51934-41-9) + benzyl chloride (100-44-7) → ethyl 4-benzylbenzoate (18908-74-2)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); zinc; In water; at 20 ℃; for 8h; Inert atmosphere;

DOI:10.1039/b922280d

upstream raw materials:

ethanol

1-(4-benzylphenyl)ethanone

ethyl 4-benzoylbenzoate

ethyl p-(hydroxy(phenyl)methyl)benzoate

Downstream raw materials:

4-benzylbenzyl alcohol

methyl 5-((4-(ethoxycarbonyl)phenyl)(phenyl)methyl)-2-methoxybenzoate

C₄₀H₃₈O₄

C₄₀H₃₄O₆

Refernces

• 1、 Antonietti, Markus,Ghosh, Indrajit,K?nig, Burkhard,Khamrai, Jagadish,Savateev, Aleksandr. "Photo-Ni-Dual-Catalytic C(sp2)-C(sp3) Cross-Coupling Reactions with Mesoporous Graphitic Carbon Nitride as a Heterogeneous Organic Semiconductor Photocatalyst". . p. 3526 - 3532. Retrieved 2020/04/09.
• 2、 Zhao, Chuang,Zha, Gao-Feng,Fang, Wan-Yin,Rakesh,Qin, Hua-Li. "Construction of Di(hetero)arylmethanes Through Pd-Catalyzed Direct Dehydroxylative Cross-Coupling of Benzylic Alcohols and Aryl Boronic Acids Mediated by Sulfuryl Fluoride (SO2F2)". supporting information. p. 1801 - 1807. Retrieved 2019/02/07.